CID 178104882

C26H33ClN6O3 — CID 178104882

IUPAC—
SMILESC[C@@H]([C@@H]1CCCN1C)n1ncc2c(Cl)nc(-c3onc4c3CCC[C@@]43CCCCC34OCCO4)nc21
InChIInChI=1S/C26H33ClN6O3/c1-16(19-8-6-12-32(19)2)33-24-18(15-28-33)22(27)29-23(30-24)20-17-7-5-10-25(21(17)31-36-20)9-3-4-11-26(25)34-13-14-35-26/h15-16,19H,3-14H2,1-2H3/t16-,19-,25-/m0/s1
InChIKeyQFBLHWGRMBLQHI-GIIVHJRKSA-N
MW513.04 g/mol
LogP4.68
Rot. Bonds3

About CID 178104882

CID 178104882 (PubChem CID 178104882) has the molecular formula C26H33ClN6O3 and a molecular weight of 513.04 g/mol.

Molecular Properties

Compound NameCID 178104882
PubChem CID178104882
Molecular FormulaC26H33ClN6O3
Molecular Weight513.04 g/mol
Exact Mass512.23
IUPAC Name—
SMILESC[C@@H]([C@@H]1CCCN1C)n1ncc2c(Cl)nc(-c3onc4c3CCC[C@@]43CCCCC34OCCO4)nc21
InChIInChI=1S/C26H33ClN6O3/c1-16(19-8-6-12-32(19)2)33-24-18(15-28-33)22(27)29-23(30-24)20-17-7-5-10-25(21(17)31-36-20)9-3-4-11-26(25)34-13-14-35-26/h15-16,19H,3-14H2,1-2H3/t16-,19-,25-/m0/s1
InChIKeyQFBLHWGRMBLQHI-GIIVHJRKSA-N
XLogP4.68
TPSA91.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of CID 178104882?
The IUPAC name of CID 178104882 (CID 178104882) is not available.
What is the SMILES notation for CID 178104882?
The canonical SMILES for CID 178104882 is C[C@@H]([C@@H]1CCCN1C)n1ncc2c(Cl)nc(-c3onc4c3CCC[C@@]43CCCCC34OCCO4)nc21.
What is the InChIKey of CID 178104882?
The InChIKey is QFBLHWGRMBLQHI-GIIVHJRKSA-N. The full InChI is InChI=1S/C26H33ClN6O3/c1-16(19-8-6-12-32(19)2)33-24-18(15-28-33)22(27)29-23(30-24)20-17-7-5-10-25(21(17)31-36-20)9-3-4-11-26(25)34-13-14-35-26/h15-16,19H,3-14H2,1-2H3/t16-,19-,25-/m0/s1.
What are the key properties of CID 178104882?
CID 178104882 has a molecular weight of 513.04 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178104882 is sourced from PubChem (CID 178104882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).